7-(2,2-dimethyloxane-4-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

C18H27N3O3 — CID 50969708

IUPAC7-(2,2-dimethyloxane-4-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)C1CCOC(C)(C)C1)CC2
InChIInChI=1S/C18H27N3O3/c1-12-19-15-6-9-21(8-5-14(15)17(23)20(12)4)16(22)13-7-10-24-18(2,3)11-13/h13H,5-11H2,1-4H3
InChIKeyFJUPCZCUZZRGCA-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.22
Rot. Bonds1

About 7-(2,2-dimethyloxane-4-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

7-(2,2-dimethyloxane-4-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 50969708) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 7-(2,2-dimethyloxane-4-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-(2,2-dimethyloxane-4-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID50969708
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name7-(2,2-dimethyloxane-4-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)C1CCOC(C)(C)C1)CC2
InChIInChI=1S/C18H27N3O3/c1-12-19-15-6-9-21(8-5-14(15)17(23)20(12)4)16(22)13-7-10-24-18(2,3)11-13/h13H,5-11H2,1-4H3
InChIKeyFJUPCZCUZZRGCA-UHFFFAOYSA-N
XLogP1.22
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(2,2-dimethyloxane-4-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one with MolForge

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Related Compounds

7-[(3R)-1,1-dioxothiolane-3-carbonyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 125158035
2,3-dimethyl-7-[(4R)-2-oxo-1-oxaspiro[4.4]nonane-4-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 125175392
2,3-dimethyl-7-(2-pyrrol-1-ylacetyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 50961525
7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 50954928
5-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-1,2-oxazol-3-one
CID 50951762
[(4R)-2,2-dimethyloxan-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 7094073
[4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone
CID 131650933
(3S)-3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)piperidine-1-carboxamide
CID 97114683
8-(2,2-dimethyloxane-4-carbonyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 50954841
2,3-dimethyl-7-[(3S)-3-(2-methylimidazol-1-yl)butanoyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 95136861
N-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-4-methylbenzamide
CID 50975347
(2-methyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-[(3R)-oxolan-3-yl]methanone
CID 95874573

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethyloxane-4-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-(2,2-dimethyloxane-4-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 50969708) is 7-(2,2-dimethyloxane-4-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-(2,2-dimethyloxane-4-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-(2,2-dimethyloxane-4-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)n1C)CCN(C(=O)C1CCOC(C)(C)C1)CC2.
What is the InChIKey of 7-(2,2-dimethyloxane-4-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is FJUPCZCUZZRGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-12-19-15-6-9-21(8-5-14(15)17(23)20(12)4)16(22)13-7-10-24-18(2,3)11-13/h13H,5-11H2,1-4H3.
What are the key properties of 7-(2,2-dimethyloxane-4-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
7-(2,2-dimethyloxane-4-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 333.43 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethyloxane-4-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 50969708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).